copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate

C18H28CuF2N4O6 — CID 139066859

IUPACcopper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate
SMILESNCCN.NCCN.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2]
InChIInChI=1S/2C7H5FO2.2C2H8N2.Cu.2H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*3-1-2-4;;;/h2*1-4H,(H,9,10);2*1-4H2;;2*1H2/q;;;;+2;;/p-2
InChIKeyXIEJLAQHXZMQOB-UHFFFAOYSA-L
MW497.99 g/mol
LogP-3.47
Rot. Bonds4

About copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate

copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate (PubChem CID 139066859) has the molecular formula C18H28CuF2N4O6 and a molecular weight of 497.99 g/mol. Its IUPAC name is copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate.

Molecular Properties

Compound Namecopper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate
PubChem CID139066859
Molecular FormulaC18H28CuF2N4O6
Molecular Weight497.99 g/mol
Exact Mass497.13
IUPAC Namecopper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate
SMILESNCCN.NCCN.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2]
InChIInChI=1S/2C7H5FO2.2C2H8N2.Cu.2H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*3-1-2-4;;;/h2*1-4H,(H,9,10);2*1-4H2;;2*1H2/q;;;;+2;;/p-2
InChIKeyXIEJLAQHXZMQOB-UHFFFAOYSA-L
XLogP-3.47
TPSA247.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 5-3.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

copper bis(4-fluorobenzoate)
CID 70452334
4-(4-fluorophenoxy)benzoate
CID 7009390
terephthalate;vanadium(4+)
CID 157213578
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
copper;bis(4-fluorobenzoate);4-fluorobenzoic acid;bis(pyridine-4-carboxamide)
CID 139081538
4-fluorobenzoate;tricyclopentylsulfanium
CID 159401377
azanium;sodium;terephthalate
CID 18352242
N-(2-aminoethyl)-4-fluoro-N-(4-fluorobenzoyl)benzamide
CID 175385213
ethane-1,2-diol;iron(2+);terephthalate
CID 174939039
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
4-fluorobenzohydrazide
CID 9972

Frequently Asked Questions

What is the IUPAC name of copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate?
The IUPAC name of copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate (CID 139066859) is copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate.
What is the SMILES notation for copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate?
The canonical SMILES for copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate is NCCN.NCCN.O.O.O=C([O-])c1ccc(F)cc1.O=C([O-])c1ccc(F)cc1.[Cu+2].
What is the InChIKey of copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate?
The InChIKey is XIEJLAQHXZMQOB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5FO2.2C2H8N2.Cu.2H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*3-1-2-4;;;/h2*1-4H,(H,9,10);2*1-4H2;;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate?
copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate has a molecular weight of 497.99 g/mol, XLogP of -3.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(ethane-1,2-diamine);bis(4-fluorobenzoate);dihydrate is sourced from PubChem (CID 139066859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).